LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic
processors      * 1 1

variable        factor index 1.0

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  2 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.001 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type

velocity        all create 1.0 87287

pair_style      lj/cut 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes

group           fast type 1
2600 atoms in group fast
group           slow type 2
1400 atoms in group slow
balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
 rebalancing time: 0.001 seconds
  iteration count = 1
  time weight factor: 1
  initial/final maximal load/proc = 2000 2000
  initial/final imbalance factor  = 1 1
  x cuts: 0 0.5 1
  y cuts: 0 1
  z cuts: 0 1

fix             1 all nve

#dump           id all atom 50 dump.melt

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

thermo          50
run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   1             -6.9453205      0             -5.4456955     -5.6812358    
        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039    
       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885    
       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162    
       200   0.536665      -6.2530113      0             -5.448215      -1.933468     
       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847    
Loop time of 0.952998 on 2 procs for 250 steps with 4000 atoms

Performance: 113326.532 tau/day, 262.330 timesteps/s, 1.049 Matom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.4745     | 0.59305    | 0.7116     |  15.4 | 62.23
Neigh   | 0.19129    | 0.20528    | 0.21927    |   3.1 | 21.54
Comm    | 0.016122   | 0.14873    | 0.28134    |  34.4 | 15.61
Output  | 0.00015798 | 0.00017139 | 0.0001848  |   0.0 |  0.02
Modify  | 0.0032698  | 0.0033573  | 0.0034449  |   0.2 |  0.35
Other   |            | 0.00241    |            |       |  0.25

Nlocal:           2000 ave        2051 max        1949 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10443 ave       10506 max       10380 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         298332 ave      363449 max      233215 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 24
Dangerous builds = 0
balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
 rebalancing time: 0.000 seconds
  iteration count = 3
  time weight factor: 1
  initial/final maximal load/proc = 1.0308705 0.92612715
  initial/final imbalance factor  = 1.1475395 1.0309418
  x cuts: 0 0.4375 1
  y cuts: 0 1
  z cuts: 0 1
run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847    
       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873    
       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976    
       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248     
       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747    
       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802    
Loop time of 0.88104 on 2 procs for 250 steps with 4000 atoms

Performance: 122582.335 tau/day, 283.755 timesteps/s, 1.135 Matom-step/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.54838    | 0.58404    | 0.6197     |   4.7 | 66.29
Neigh   | 0.18083    | 0.20191    | 0.22299    |   4.7 | 22.92
Comm    | 0.032279   | 0.089285   | 0.14629    |  19.1 | 10.13
Output  | 0.00014548 | 0.00016198 | 0.00017849 |   0.0 |  0.02
Modify  | 0.0029024  | 0.0032448  | 0.0035871  |   0.6 |  0.37
Other   |            | 0.002397   |            |       |  0.27

Nlocal:           2000 ave        2284 max        1716 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10450 ave       10742 max       10158 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         298063 ave      326003 max      270123 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596126
Ave neighs/atom = 149.0315
Neighbor list builds = 25
Dangerous builds = 0
balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
 rebalancing time: 0.000 seconds
  iteration count = 4
  time weight factor: 1
  initial/final maximal load/proc = 0.94269243 0.91089769
  initial/final imbalance factor  = 1.0640447 1.028157
  x cuts: 0 0.47265625 1
  y cuts: 0 1
  z cuts: 0 1
run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802    
       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236    
       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637    
       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342    
       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108    
       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523    
Loop time of 0.879484 on 2 procs for 250 steps with 4000 atoms

Performance: 122799.292 tau/day, 284.258 timesteps/s, 1.137 Matom-step/s
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.52834    | 0.59047    | 0.6526     |   8.1 | 67.14
Neigh   | 0.20544    | 0.20695    | 0.20845    |   0.3 | 23.53
Comm    | 0.015738   | 0.076296   | 0.13685    |  21.9 |  8.68
Output  | 0.00016028 | 0.00017427 | 0.00018825 |   0.0 |  0.02
Modify  | 0.0032547  | 0.0033096  | 0.0033644  |   0.1 |  0.38
Other   |            | 0.002288   |            |       |  0.26

Nlocal:           2000 ave        2089 max        1911 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        10347.5 ave       10639 max       10056 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         299628 ave      327997 max      271259 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 599256
Ave neighs/atom = 149.814
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:02
